PubChemLite - 1-a-linolenoyl-2-behenoyl-3-a-linolenoyl-glycerol (C61H106O6)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC)COC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC

InChI

InChI=1S/C61H106O6/c1-4-7-10-13-16-19-22-25-28-29-30-31-34-37-40-43-46-49-52-55-61(64)67-58(56-65-59(62)53-50-47-44-41-38-35-32-26-23-20-17-14-11-8-5-2)57-66-60(63)54-51-48-45-42-39-36-33-27-24-21-18-15-12-9-6-3/h8-9,11-12,17-18,20-21,26-27,32-33,58H,4-7,10,13-16,19,22-25,28-31,34-57H2,1-3H3/b11-8-,12-9-,20-17-,21-18-,32-26-,33-27-

InChIKey

UMGAIZYSBHCWQK-HMUFUGGHSA-N

Compound name

1,3-bis[[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxy]propan-2-yl docosanoate

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	935.80623	324.5
[M+Na]+	957.78817	330.2
[M-H]-	933.79167	309.4
[M+NH4]+	952.83277	333.1
[M+K]+	973.76211	339.0
[M+H-H2O]+	917.79621	324.6
[M+HCOO]-	979.79715	322.4
[M+CH3COO]-	993.81280	322.8
[M+Na-2H]-	955.77362	303.0
[M]+	934.79840	325.9
[M]-	934.79950	325.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

935.80623

324.5

[M+Na]+

957.78817

330.2

[M-H]-

933.79167

309.4

[M+NH4]+

952.83277

333.1

[M+K]+

973.76211

339.0

[M+H-H2O]+

917.79621

324.6

[M+HCOO]-

979.79715

322.4

[M+CH3COO]-

993.81280

322.8

[M+Na-2H]-

955.77362

303.0

[M]+

934.79840

325.9

[M]-

934.79950

325.9

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

1-a-linolenoyl-2-behenoyl-3-a-linolenoyl-glycerol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe